Structure of PDB 5ecn Chain A Binding Site BS01

Receptor Information
>5ecn Chain A (length=569) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFDMNRVIDEFDEMTRNAHQVQKQTLKEILLKNQSAIYLQNCGLNGNATD
PEEAFKSMVPLVTDVELEPYIKRMVDGDTSPILTGHPVPAISLSSGTSQG
RPKFIPFTDELMENTLQLFRTAFAFRNRDFPIDDNGKALQFIFSSKQYIS
TGGVPVGTATTNVYRNPNFKAGMKSITSPSCSPDEVIFSPDVHQALYCHL
LSGILFRDQVQYVFAVFAHGLVHAFRTFEQVWEEIVTDIKDGVLSNRITV
PSVRTAMSKLLTPNPELAETIRTKCMSLSNWYGLIPALFPNAKYVYGIMT
GSMEPYVPKLRHYAGDLPLVSHDYGSSEGWIAANVTPRLSPEEATFAVIP
NLGYFEFLPVSETGEGEEKPVGLTQVKIGEEYEVVITNYAGLYRYRLGDV
VKVIGFYNNTPQLKFICRRNLILSINIDKNTERDLQLSVESAAKRLSEEK
IEVIDFSSYIDVSTDPGHYAIFWEISGETNEDVLQDCCNCLDRAFIDAGY
VSSRKCKTIGALELRVVAKGTFRKIQEHFLGLGSSAGQFKMPRCVKPSNA
KVLQILCENVVSSYFSTAF
Ligand information
Ligand IDJAA
InChIInChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
InChIKeyZNJFBWYDHIGLCU-HWKXXFMVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC=CC[CH]1[CH](CCC1=O)CC(O)=O
OpenEye OEToolkits 1.9.2CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O
CACTVS 3.385CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O
OpenEye OEToolkits 1.9.2CCC=CCC1C(CCC1=O)CC(=O)O
ACDLabs 12.01O=C1C(C(CC(=O)O)CC1)C\C=C/CC
FormulaC12 H18 O3
Name{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
ChEMBLCHEMBL449572
DrugBank
ZINCZINC000004492883
PDB chain5ecn Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ecn Structural basis of jasmonate-amido synthetase FIN219 in complex with glutathione S-transferase FIP1 during the JA signal regulation
Resolution1.72 Å
Binding residue
(original residue number in PDB)		T121 F125 F220 V222 I304 H328 D329 G331 W336 G537
Binding residue
(residue number reindexed from 1)		T115 F119 F214 V216 I298 H322 D323 G325 W330 G531
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.52: jasmonoyl--L-amino acid ligase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016597 amino acid binding
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
GO:0019899 enzyme binding
GO:0070728 L-leucine binding
GO:0080123 jasmonoyl-L-amino acid ligase activity
Biological Process
GO:0009864 induced systemic resistance, jasmonic acid mediated signaling pathway
GO:0010046 response to mycotoxin
GO:0010224 response to UV-B
GO:0018117 protein adenylylation
GO:0045087 innate immune response
GO:0071365 cellular response to auxin stimulus
GO:2000030 regulation of response to red or far red light
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ecn, PDBe:5ecn, PDBj:5ecn
PDBsum5ecn
PubMed28223489
UniProtQ9SKE2|JAR1_ARATH Jasmonoyl--L-amino acid synthetase JAR1 (Gene Name=JAR1)

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